methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate

C14H14O4 — CID 14515736

IUPACmethyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
SMILESCOC(=O)c1c2ccc(C(C)C)ccc-2oc1=O
InChIInChI=1S/C14H14O4/c1-8(2)9-4-6-10-11(7-5-9)18-14(16)12(10)13(15)17-3/h4-8H,1-3H3
InChIKeyAIUSVDWWUJHIOV-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.65
Rot. Bonds2

About methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate

methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate (PubChem CID 14515736) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
PubChem CID14515736
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate
SMILESCOC(=O)c1c2ccc(C(C)C)ccc-2oc1=O
InChIInChI=1S/C14H14O4/c1-8(2)9-4-6-10-11(7-5-9)18-14(16)12(10)13(15)17-3/h4-8H,1-3H3
InChIKeyAIUSVDWWUJHIOV-UHFFFAOYSA-N
XLogP2.65
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate?
The IUPAC name of methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate (CID 14515736) is methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate?
The canonical SMILES for methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate is COC(=O)c1c2ccc(C(C)C)ccc-2oc1=O.
What is the InChIKey of methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate?
The InChIKey is AIUSVDWWUJHIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-8(2)9-4-6-10-11(7-5-9)18-14(16)12(10)13(15)17-3/h4-8H,1-3H3.
What are the key properties of methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate?
methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-6-propan-2-ylcyclohepta[b]furan-3-carboxylate is sourced from PubChem (CID 14515736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).